Ácido bencilborónico (contiene cantidades variables de anhídrido) - ≥97% , CAS No.4463-42-7

CAS: 4463-42-7 Cat. No.: B303736 Peso molecular: 135.96 Número EC: 834-792-1

GRADE & PURITY ≥97%

Synonyms

ácido (fenilmetil)borónico | Ácido bencilborónico | HBWDWGMBZIFBQE-UHFFFAOYSA-N | Ácido borónico, B-(fenilmetil)- | ÁCIDO FENILMETHILBORÓNICO | DTXSID70462176 | Ácido bencilborónico | AB08328 | MFCD01114673 | AKOS013015145 | Ácido borónico, (fenilmetil)-

Storage

Temperatura ambiente,Desecado

Shipped In

Normal

Specifications

Sinónimos

ácido (fenilmetil)borónico | Ácido bencilborónico | HBWDWGMBZIFBQE-UHFFFAOYSA-N | Ácido borónico, B-(fenilmetil)- | ÁCIDO FENILMETHILBORÓNICO | DTXSID70462176 | Ácido bencilborónico | AB08328 | MFCD01114673 | AKOS013015145 | Ácido borónico, (fenilmetil)-

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Temperatura ambiente, Desecado

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: B(CC1=CC=CC=C1)(O)O
• IUPAC Name: benzylboronic acid
• InChIKey: HBWDWGMBZIFBQE-UHFFFAOYSA-N
• INCHI: 1S/C7H9BO2/c9-8(10)6-7-4-2-1-3-5-7/h1-5,9-10H,6H2
• Isómeros SMILES: B(CC1=CC=CC=C1)(O)O
• Peso molecular: 135.96
• Reaxy-Rn: 2829273
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2829273&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Boronic acids Organic metalloid salts Organic oxygen compounds Monoalkylboranes Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - Boronic acid - Boronic acid derivative - Organic metalloid salt - Organic oxygen compound - Monoalkylborane - Alkylborane - Hydrocarbon derivative - Organic salt - Organoboron compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Propiedades químicas y físicas

• Punto de inflamación (°C): 133.1℃
• Punto de ebullición (°C): 296.5℃ at 760 mmHg
• Punto de fusión (°C): 195-215℃
• Peso molecular: 135.960 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 136.07 Da
• Monoisotopic Mass: 136.07 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 89.600
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

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